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Ag2BPS4

Alexandria ALEX

Alex-ID: agm004786321 · 空间群: P1 (#1)

基础信息

化学式
Ag2BPS4
Alex-ID
agm004786321
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
151.24
ų
晶胞参数 a
4.9279
Å
晶胞参数 b
6.2300
Å
晶胞参数 c
5.8348
Å
α 角
108.95
°
β 角
115.64
°
γ 角
88.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2BPS4
Ag
2.00 · 25.0%
B
1.00 · 12.5%
P
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1454
eV/atom
形成能
-0.4386
eV/atom
校正后总能量
-37.8082
eV
原始总能量
-35.1544
eV

电子结构

间接带隙
1.4635
eV
直接带隙
1.7513
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_353_spg1

分解产物

BPS4 Ag3PS4 BP B2S3

计算时间

2022-07-17 22:20:31.949015

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004786321).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004786321
data_agm004786321
_cell_length_a     4.92790
_cell_length_b     6.23000
_cell_length_c     5.83480
_cell_angle_alpha  108.94971
_cell_angle_beta   115.64249
_cell_angle_gamma  88.76599
_cell_volume       151.24385
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.46427 0.00253 0.95102 1.00000
  Ag2 Ag 0.32092 0.19086 0.49064 1.00000
  B1 B 0.99023 0.50036 0.98039 1.00000
  P1 P 0.77241 0.70585 0.45547 1.00000
  S1 S 0.65142 0.61573 0.73538 1.00000
  S2 S 0.85031 0.39906 0.20113 1.00000
  S3 S 0.32010 0.75996 0.19798 1.00000
  S4 S 0.01740 0.21270 0.76208 1.00000
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